GROMACS的安装
conda create -n GROMACS
conda activate GROMACS
conda install cmake -y
conda install gcc=12 gxx=12 -c conda-forge -y
conda install -c conda-forge openmpi fftw
# install GROMACS
wget https://ftp.gromacs.org/gromacs/gromacs-2022.6.tar.gz
tar xfz gromacs-2022.6.tar.gz
cd gromacs-2022.6
mkdir build
cd build
cmake .. -DGMX_MPI=OFF \
-DGMX_GPU=CUDA \
-DCUDA_TOOLKIT_ROOT_DIR=/usr/local/cuda \
-DCUDA_INCLUDE_DIRS=/usr/local/cuda/include \
-DCUDA_CUDART_LIBRARY=/usr/local/cuda/lib64 \
-DCMAKE_INSTALL_PREFIX=/data/chaofan/software/GROMACS22 \
-DCMAKE_C_COMPILER=/data/chaofan/miniconda3/envs/GROMACS/bin/gcc \
-DCMAKE_CXX_COMPILER=/data/chaofan/miniconda3/envs/GROMACS/bin/g++
make -j 40
make check
make install
source /data/chaofan/software/GROMACS/bin/GMXRC
